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PUBCHEM-ZINC05858415

 MMsINC code: MMs03421066
Type: Neutral
Formula: C12H18N2O7S
SMILES:   s1cc(nc1NC1OC(CO)C(O)C(O)C1O)C(OCC)=O
InChI:   InChI=1/C12H18N2O7S/c1-2-20-11(19)5-4-22-12(13-5)14-10-9(18)8(17)7(16)6(3-15)21-10/h4,6-10,15-18H,2-3H2,1H3,(H,13,14)/t6-,7-,8+,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=71.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.349 g/mol  logS: -0.87662  SlogP: -1.4684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716381  Sterimol/B1: 2.39479  Sterimol/B2: 3.90845  Sterimol/B3: 5.74935
  Sterimol/B4: 6.21078  Sterimol/L: 16.9888 
 
 Surface and Volume Properties
  Accessible surface: 568.621  Positive charged surface: 382.231  Negative charged surface: 186.39  Volume: 280
  Hydrophobic surface: 287.382  Hydrophilic surface: 281.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03421067
PUBCHEM-ZINC05858415